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Chemical ID: 7250412
Chemical ID:
7250412
Name [?]:
2-(2,4-difluorophenyl)-4-(p-tolyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
Cc1ccc(cc1)C2=CC(n3c(ncn3)N2)c4ccc(cc4F)F
InChi [?]:
InChI=1/C18H14F2N4/c1-11-2-4-12(5-3-11)16-9-17(24-18(23-16)21-10-22-24)14-7-6-13(19)8-15(14)20/h2-10,17H,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,19,18,21,9,14,2,5,20,17,22,8,10,12,24,23,13,15,16,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCCNCNCNNCCCCCCFF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s11;d12;s13;s11d14;s8s12;s10;s17;d18;s19;d20;d17s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14F2N4 |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.822 |
Area: | 497.026 |
Solvation: | -3.60365 |
Coulombic: | -31.7441 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.77 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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